Natural Product: ENC000520

NPs Basic Information

Download MOL File
Name
alpha-Thujene
Molecular Formula C10H16
IUPAC Name*
2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene
SMILES
CC1=CCC2(C1C2)C(C)C
InChI
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3
InChIKey
KQAZVFVOEIRWHN-UHFFFAOYSA-N
Synonyms
ALPHA-THUJENE; 3-Thujene; 2867-05-2; Origanene; Bicyclo[3.1.0]hex-2-ene, 2-methyl-5-(1-methylethyl)-; 2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene; thujiene; 2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene; .alpha.-Thujene; 5-Isopropyl-2-methylbicyclo[3.1.0]hex-2-ene; 2-Methyl-5-(1-methylethyl)-bicyclo(3.1.0)hex-2-ene; 2-methyl-5-(1-methylethyl)-bicyclo[3.1.0]hex-2-ene; alpha-Thuiene; alpha-Thujen; thujene (alpha-); 4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-ene; Thujene, .alpha.-; (-)-3-Thujene; Thujone,(a + b)(sg); (1R,5S)-thuj-2-ene; (1R,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene; CHEBI:50031; DTXSID20863038; FT-0622205; EN300-7441739; 5-Isopropyl-2-methylbicyclo[3.1.0]hex-2-ene #; Q27121796
CAS 2867-05-2
PubChem CID 17868
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Bicyclic monoterpenoids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 136.23 ALogp: 2.8
HBD: 0 HBA: 0
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 10 QED Weighted: 0.481

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.28 MDCK Permeability: 0.00002360
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.79
30% Bioavailability (F30%): 0.815

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.696 Plasma Protein Binding (PPB): 91.48%
Volume Distribution (VD): 1.979 Fu: 9.76%

ADMET: Metabolism

CYP1A2-inhibitor: 0.701 CYP1A2-substrate: 0.453
CYP2C19-inhibitor: 0.267 CYP2C19-substrate: 0.914
CYP2C9-inhibitor: 0.165 CYP2C9-substrate: 0.414
CYP2D6-inhibitor: 0.081 CYP2D6-substrate: 0.583
CYP3A4-inhibitor: 0.234 CYP3A4-substrate: 0.289

ADMET: Excretion

Clearance (CL): 16.534 Half-life (T1/2): 0.19

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.24
Drug-inuced Liver Injury (DILI): 0.124 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.072 Maximum Recommended Daily Dose: 0.065
Skin Sensitization: 0.103 Carcinogencity: 0.463
Eye Corrosion: 0.609 Eye Irritation: 0.983
Respiratory Toxicity: 0.113
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002844 0.511 D0A2AJ 0.203
ENC000528 0.421 D04CSZ 0.191
ENC001637 0.366 D06GIP 0.191
ENC000388 0.366 D0H1QY 0.167
ENC000153 0.350 D08KVZ 0.164
ENC004826 0.333 D05VQI 0.155
ENC002232 0.333 D0K7LU 0.152
ENC002220 0.333 D0A3HB 0.151
ENC002143 0.333 D0X0RI 0.148
ENC004827 0.333 D0TQ1G 0.143
*Note: the compound similarity was calculated by RDKIT.